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dfa prints correct error missing files
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Wed, 21 Mar 2018 04:18:29 +0000
(
05:18
+0100)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Wed, 21 Mar 2018 04:18:29 +0000
(
05:18
+0100)
source/unres/src_MD/dfa.F
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diff --git
a/source/unres/src_MD/dfa.F
b/source/unres/src_MD/dfa.F
index
00cf12c
..
66e1ccb
100644
(file)
--- a/
source/unres/src_MD/dfa.F
+++ b/
source/unres/src_MD/dfa.F
@@
-74,6
+74,7
@@
C
include 'COMMON.IOUNITS'
include 'COMMON.CHAIN'
include 'COMMON.DFA'
include 'COMMON.IOUNITS'
include 'COMMON.CHAIN'
include 'COMMON.DFA'
+ include 'COMMON.FFIELD'
C NOTE THAT FILENAMES are FIXED, CURRENTLY!!
C NOTE THAT FILENAMES are FIXED, CURRENTLY!!
@@
-93,6
+94,7
@@
C
open(iodfa, file = 'dist_dfa.dat', status = 'old', err=33)
goto 34
33 write(iout,'(a)') 'Error opening dist_dfa.dat file'
open(iodfa, file = 'dist_dfa.dat', status = 'old', err=33)
goto 34
33 write(iout,'(a)') 'Error opening dist_dfa.dat file'
+ print *,'Error opening dist_dfa.dat file'
stop
34 continue
write(iout,'(a)') 'dist_dfa.dat is opened!'
stop
34 continue
write(iout,'(a)') 'dist_dfa.dat is opened!'
@@
-125,7
+127,8
@@
C READ ANGLE RESTRAINTS
C PHI RESTRAINTS
open(iodfa, file='phi_dfa.dat',status='old',err=35)
goto 36
C PHI RESTRAINTS
open(iodfa, file='phi_dfa.dat',status='old',err=35)
goto 36
- 35 write(iout,'(a)') 'Error opening dist_dfa.dat file'
+ 35 write(iout,'(a)') 'Error opening phi_dfa.dat file'
+ print *, 'Error opening phi_dfa.dat file'
stop
36 continue
stop
36 continue
@@
-164,7
+167,8
@@
C READ NUMBER OF RESTRAINTS
C THETA RESTRAINTS
open(iodfa, file='theta_dfa.dat',status='old',err=41)
goto 42
C THETA RESTRAINTS
open(iodfa, file='theta_dfa.dat',status='old',err=41)
goto 42
- 41 write(iout,'(a)') 'Error opening dist_dfa.dat file'
+ 41 write(iout,'(a)') 'Error opening theta_dfa.dat file'
+ print *,'Error opening theta_dfa.dat file'
stop
42 continue
write(iout,'(a)') 'theta_dfa.dat is opened!'
stop
42 continue
write(iout,'(a)') 'theta_dfa.dat is opened!'
@@
-204,6
+208,7
@@
C NUMBER OF NEIGHBOR CAs
open(iodfa,file='nei_dfa.dat',status='old',err=37)
goto 38
37 write(iout,'(a)') 'Error opening nei_dfa.dat file'
open(iodfa,file='nei_dfa.dat',status='old',err=37)
goto 38
37 write(iout,'(a)') 'Error opening nei_dfa.dat file'
+ print *,'Error opening nei_dfa.dat file'
stop
38 continue
write(iout,'(a)') 'nei_dfa.dat is opened!'
stop
38 continue
write(iout,'(a)') 'nei_dfa.dat is opened!'
@@
-236,9
+241,11
@@
C write(*,*) 'READ NEI:',i,j,fnei(i,j)
C END OF NEIGHBORING CA
C READ BETA RESTRAINT
C END OF NEIGHBORING CA
C READ BETA RESTRAINT
+ if (wdfa_beta.eq.0.0) return
open(iodfa, file='beta_dfa.dat',status='old',err=39)
goto 40
39 write(iout,'(a)') 'Error opening beta_dfa.dat file'
open(iodfa, file='beta_dfa.dat',status='old',err=39)
goto 40
39 write(iout,'(a)') 'Error opening beta_dfa.dat file'
+ print *,'Error opening beta_dfa.dat file'
stop
40 continue
write(iout,'(a)') 'beta_dfa.dat is opened!'
stop
40 continue
write(iout,'(a)') 'beta_dfa.dat is opened!'